trans,trans-4'-(4'-Propylbicyclohexyl-4-yl)-3,4-difluorobiphenyl

Base Information

• Chemical Name: trans,trans-4'-(4'-Propylbicyclohexyl-4-yl)-3,4-difluorobiphenyl
• CAS No.: 119990-81-7
• Molecular Formula: C₂₇H₃₄F₂
• Molecular Weight: 396.564
• DSSTox Substance ID: DTXSID40560739
• Nikkaji Number: J3.220.941F
• Mol file: 119990-81-7.mol

Synonyms:119990-81-7;trans,trans-4'-(4'-Propylbicyclohexyl-4-yl)-3,4-difluorobiphenyl;1,2-difluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene;3,4-Difluoro-4'-((trans,trans)-4'-propyl-[1,1'-bi(cyclohexan)]-4-yl)-1,1'-biphenyl;trans,trans-3,4-Difluoro-4'-(4'-propylbicyclohexyl-4-yl)biphenyl;TRANS,TRANS-4''-(4''-PROPYLBICYCLOHEXYL-4-YL)-3,4-DIFLUOROBIPHENYL;4-(4-propylbicyclohexyl)- 3 ',4'-difluorobiphenyl;TRANS,TRANS-4/'/'-(4/'/'-PROPYLBICYCLOHEXYL-4-YL)-3,4-DIFLUOROBIPHENYL;DOTCXRSWJCSMMA-UHFFFAOYSA-N;SCHEMBL8540889;SCHEMBL8540892;SCHEMBL20152446;DTXSID40560739;MFCD11053440;AKOS022180591;AKOS024462657;AKOS040767337;BS-49275;CS-0183020;D5650;3,4-Difluoro-4'-(4'-propyl-[1,1'-bi(cyclohexan)]-4-yl)-1,1'-biphenyl;trans,trans-3,4-Difluoro-4'-(4'-propyl-bicyclohexyl-4-yl)-biphenyl;4~3~,4~4~-Difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~:3~4~,4~1~-quaterphenyl

Chemical Property of trans,trans-4'-(4'-Propylbicyclohexyl-4-yl)-3,4-difluorobiphenyl

Chemical Property:

• Boiling Point: 487.4±33.0 °C(Predicted)
• PSA: 0.00000
• Density: 1.047±0.06 g/cm3(Predicted)
• LogP: 8.51210
• XLogP3: 10.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 396.26285741
• Heavy Atom Count: 29
• Complexity: 467

Purity/Quality:

98%Min ^*data from raw suppliers

trans,trans-3,4-Difluoro-4'-(4'-propylbicyclohexyl-4-yl)biphenyl ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C4=CC(=C(C=C4)F)F

Technology Process of trans,trans-4'-(4'-Propylbicyclohexyl-4-yl)-3,4-difluorobiphenyl

There total 5 articles about trans,trans-4'-(4'-Propylbicyclohexyl-4-yl)-3,4-difluorobiphenyl which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C15H14F2Mg + trans-4-(trans-4'-n-propylcyclohexyl)cyclohexan-4-one → 4-(trans,trans-4-propylbicyclohexyl)-3'4'-difluorobiphenyl (119990-81-7)

Guidance literature:

In tetrahydrofuran; at 60 ℃; for 2h;

Reference yield:

(3,4-difluorophenyl)boronic acid (168267-41-2) → 4-(trans,trans-4-propylbicyclohexyl)-3'4'-difluorobiphenyl (119990-81-7)

Guidance literature:

Multi-step reaction with 4 steps

1.1: potassium carbonate; bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II) / N,N-dimethyl-formamide; water / 6 h / Reflux; Inert atmosphere

2.1: sodium nitrite; hydrogenchloride / water / 0.25 h / -10 - 0 °C

2.2: 10 h / 0 °C

3.1: tetrahydrofuran / 1 h / 0 - 20 °C

4.1: tetrahydrofuran / 2 h / 60 °C

With hydrogenchloride; bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); potassium carbonate; sodium nitrite; In tetrahydrofuran; water; N,N-dimethyl-formamide; 1.1: |Suzuki Coupling;

Reference yield:

4-bromo-aniline (106-40-1) → 4-(trans,trans-4-propylbicyclohexyl)-3'4'-difluorobiphenyl (119990-81-7)

Guidance literature:

Multi-step reaction with 4 steps

1.1: potassium carbonate; bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II) / N,N-dimethyl-formamide; water / 6 h / Reflux; Inert atmosphere

2.1: sodium nitrite; hydrogenchloride / water / 0.25 h / -10 - 0 °C

2.2: 10 h / 0 °C

3.1: tetrahydrofuran / 1 h / 0 - 20 °C

4.1: tetrahydrofuran / 2 h / 60 °C

With hydrogenchloride; bis(di-tert-?butyl(4-?dimethylaminophenyl)?phosphine)?dichloropalladium(II); potassium carbonate; sodium nitrite; In tetrahydrofuran; water; N,N-dimethyl-formamide; 1.1: |Suzuki Coupling;

upstream raw materials:

(3,4-difluorophenyl)boronic acid

4-bromo-aniline

3′,4′-difluoro-[1,1′-biphenyl]-4-amine

Refernces